DiffSBDD (Nature Machine Intelligence 2024)
github.com/arneschneuing/diffsbddE(3)-equivariant diffusion model for structure-based drug design, jointly denoising continuous atomic coordinates and discrete atom/bond types to generate 3D molecules conditioned on the geometry of a protein binding pocket, enabling scaffold hopping and linker design workflows with strong binding-affinity and validity on CrossDocked2020 benchmarks (MIT, 534+ stars, actively cited)
Sourced from
- GitHub — github.com/arneschneuing/diffsbdd
- Awesome AI for Science — github.com/arneschneuing/diffsbdd
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